Research Interests: Computational catalysis and reaction kinetics; fundamentals and applications of quantum mechanics

I am interested in the use of quantum mechanics to calculate reaction mechanisms of catalytic reactions by organometallic complexes and on solid surfaces. My PhD project involved the use of density functional theory (DFT) to study the kinetics of olefin polymerization by titanium and zirconium  single-site catalysts. My postdoctoral work uses density functional theory to study adsorption and reaction of molecules on solid surfaces. I am also interested in research in other areas of quantum mechanics and the development of space mixing theory.

Publications (click on title to view in new window)

Refereed Papers

T. A. Manz, S. Sharma, K. Phomphrai, K. A. Novstrup, G. A. Medvedev, M. M. Abu-Omar, K. T. Thomson, W. N. Delgass, and J. M. Caruthers, Effects of Ion Pairing and Sterics on Chain Propagation Kinetics for 1-Hexene Polymerization Catalyzed by Mixed Cp'/ArO Complexes, Organometallics, 27 (2008) 5504-5520.

T. A. Manz, K. Phomphrai, G. Medvedev, B. B. Krishamurthy, S. Sharma, J. Haq, K. A. Novstrup, K. T. Thomson, W. N. Delgass, J. M. Caruthers, and M. M. Abu-Omar, Structure-Activity Correlation in Titanium Single-Site Olefin Polymerization Catalysts Containing Mixed Cyclopentadienyl/Aryloxide Ligation, J. Am. chem. Soc., 129 (2007) 3776-3777.

T.A. Manz, A.E. Fenwick, K. Phomphrai, I.P. Rothwell, and K.T. Thomson, The Nature of Aryloxide and Arylsulfide Ligand Bonding in Dimethyltitanium Complexes Containing Cyclopentadienyl Ligation, Dalton Transactions, 2005, 668-674.

S.N. Thomas-Pryor, T.A. Manz, Z. Liu, T.A. Koch, S.K. Sengupta, and W.N. Delgass,  Hydrogenation of Butyronitrile by Promoted Raney(r) Nickel Catalysts, Catalysis of Organic Reactions, F. Herkes, ed., Marcel Dekker, New York (1998) 195-206.

Other Publications

T.A. Manz, Founding Principles of Space Mixing Theory, J Space Mixing 1 (2003) 1-17.

T.A. Manz, A Theory of the Connectivity Dimensionality Field in Edge-Vertex Graphs and Discrete-Continuous Dual Spaces , J Space Mixing 3 (2008) 1-91.

Masters Thesis

T.A. Manz, Hydrogenation of Butyronitrile on Promoted Raney(r) Nickel Catalysts (Abstract), Purdue University, May 1998, Major Prof: W.N. Delgass

Selected Oral Conference Presentations

K. T. Thomson (speaker), T. A. Manz, J. M. Caruthers, W. N. Delgass, K. Phomphrai, M. M. Abu-Omar, S. Sharma, G. A. Medvedev, K. A. Novstrup, and A. E. Fenwick, “DFT Analysis of the Quantitative Effects of Ion Pairing and Sterics for 1-Hexene Polymerization Catalyzed by Mixed Cp'/ArO Complexes,” AICHE Annual Meeting, November, 2008.

T. A. Manz (speaker), K. T. Thomson, J. M. Caruthers, W. N. Delgass, M. M. Abu-Omar, K. Phomphrai, S. Sharma, G. Medvedev, K. A. Novstrup, and A. E. Fenwick, “High-throughput DFT investigation of chain initiation and propagation rates in single-site olefin polymerization catalysts containing mixed cyclopentadienyl/aryloxide ligation,” ACS Spring Meeting, New Orleans, April 9, 2008.

T. A. Manz (speaker), G. Medvedev, K. A. Novstrup, W. N. Delgass, M. M. Abu-Omar, K. T. Thomson, and J. M. Caruthers, “A DFT Study of Olefin Polymerization by Ti and Zr Single-Site Catalysts Containing Mixed Cyclopentadienyl/Aryloxide Ligation,” AICHE Annual Meeting, San Francisco, November, 2006.

James M. Caruthers (speaker), W. Nicholas Delgass, Mahdi Abu-Omar, Kendall T. Thomson, Venkat Venkatasubramanian, Gary E. Blau, Thomas A. Manz, Grigori Medvedev, Jesmin Haq, Krista A. Novstrup, Khamphee Phomphrai, Shalini Sharma, Balachandra B. Krishnamurthy, “Discovery Informatics for Catalyst Design: Single Site Olefin Polymerization Catalysts,” AICHE Annual Meeting, Cincinnati, OH, October 30 – November 4, 2005.

T.A. Manz (speaker), K.T. Thomson, J.M. Caruthers, and W.N. Delgass, "Computational Modeling of Olefin Polymerization by Titanium Aryloxide Catalysts", AICHE Annual Meeting, Austin, TX, November 7-12, 2004.

T.A. Manz, “A Study of Olefin Polymerization by Ti and Zr Aryloxide Catalysts Using Density Functional Theory and Descriptor Analysis,” 14th Annual GSO Research Symposium, School of Chemical Engineering, Purdue University, Aug. 2005.

S.N. Thomas-Pryor, T.A. Manz, Z. Liu, T.A. Koch, S.K. Sengupta, and W.N. Delgass (speaker), “Selective Hydrogenation of Butyronitrile over Promoted Raney^ฎ Nickel Catalysts,” 17^th Conference on Catalysis of Organic Reactions, Organic Reactions Catalysis Society, New Orleans, LA, March 30 – April 4, 1998.

Computer Programs:

T. A. Manz “Program for computing the relative lateness of transition states,” 2009.

Professional Affiliations:

American Institute of Chemical Engineers, American Physical Society, American Association for the Advancement of Science, American Chemical Society

Honors and Awards:

The University of Toledo – Freshman Beyer Scholarship

Purdue University – Second place poster, 2006 Chemical Engineering Graduate Research Symposium

Other Activities and Interests:

I started and edit a small online journal called the Journal of Space Mixing dedicated to the development of a theory which unifies gravitational interactions with quantum theory to form a unified model of physical interactions.

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